2-[3-(7-chloro-1,3-benzothiazol-2-yl)phenyl]ethanamine

C15H13ClN2S — CID 55237049

IUPAC2-[3-(7-chloro-1,3-benzothiazol-2-yl)phenyl]ethanamine
SMILESNCCc1cccc(-c2nc3cccc(Cl)c3s2)c1
InChIInChI=1S/C15H13ClN2S/c16-12-5-2-6-13-14(12)19-15(18-13)11-4-1-3-10(9-11)7-8-17/h1-6,9H,7-8,17H2
InChIKeyVDEZTVPFFDSEGW-UHFFFAOYSA-N
MW288.80 g/mol
LogP4.12
Rot. Bonds3

About 2-[3-(7-chloro-1,3-benzothiazol-2-yl)phenyl]ethanamine

2-[3-(7-chloro-1,3-benzothiazol-2-yl)phenyl]ethanamine (PubChem CID 55237049) has the molecular formula C15H13ClN2S and a molecular weight of 288.80 g/mol. Its IUPAC name is 2-[3-(7-chloro-1,3-benzothiazol-2-yl)phenyl]ethanamine.

Molecular Properties

Compound Name2-[3-(7-chloro-1,3-benzothiazol-2-yl)phenyl]ethanamine
PubChem CID55237049
Molecular FormulaC15H13ClN2S
Molecular Weight288.80 g/mol
Exact Mass288.05
IUPAC Name2-[3-(7-chloro-1,3-benzothiazol-2-yl)phenyl]ethanamine
SMILESNCCc1cccc(-c2nc3cccc(Cl)c3s2)c1
InChIInChI=1S/C15H13ClN2S/c16-12-5-2-6-13-14(12)19-15(18-13)11-4-1-3-10(9-11)7-8-17/h1-6,9H,7-8,17H2
InChIKeyVDEZTVPFFDSEGW-UHFFFAOYSA-N
XLogP4.12
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(7-chloro-1,3-benzothiazol-2-yl)phenyl]ethanamine?
The IUPAC name of 2-[3-(7-chloro-1,3-benzothiazol-2-yl)phenyl]ethanamine (CID 55237049) is 2-[3-(7-chloro-1,3-benzothiazol-2-yl)phenyl]ethanamine.
What is the SMILES notation for 2-[3-(7-chloro-1,3-benzothiazol-2-yl)phenyl]ethanamine?
The canonical SMILES for 2-[3-(7-chloro-1,3-benzothiazol-2-yl)phenyl]ethanamine is NCCc1cccc(-c2nc3cccc(Cl)c3s2)c1.
What is the InChIKey of 2-[3-(7-chloro-1,3-benzothiazol-2-yl)phenyl]ethanamine?
The InChIKey is VDEZTVPFFDSEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2S/c16-12-5-2-6-13-14(12)19-15(18-13)11-4-1-3-10(9-11)7-8-17/h1-6,9H,7-8,17H2.
What are the key properties of 2-[3-(7-chloro-1,3-benzothiazol-2-yl)phenyl]ethanamine?
2-[3-(7-chloro-1,3-benzothiazol-2-yl)phenyl]ethanamine has a molecular weight of 288.80 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(7-chloro-1,3-benzothiazol-2-yl)phenyl]ethanamine is sourced from PubChem (CID 55237049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).